ethyl 4-[[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate

C21H29N5O3 — CID 55457022

IUPACethyl 4-[[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)CC1
InChIInChI=1S/C21H29N5O3/c1-2-29-21(28)26-9-7-19(8-10-26)23-20(27)25-13-11-24(12-14-25)16-18-5-3-17(15-22)4-6-18/h3-6,19H,2,7-14,16H2,1H3,(H,23,27)
InChIKeyCWKMPSOECOVFJB-UHFFFAOYSA-N
MW399.50 g/mol
LogP2.01
Rot. Bonds4

About ethyl 4-[[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate

ethyl 4-[[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 55457022) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is ethyl 4-[[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate
PubChem CID55457022
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Nameethyl 4-[[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)CC1
InChIInChI=1S/C21H29N5O3/c1-2-29-21(28)26-9-7-19(8-10-26)23-20(27)25-13-11-24(12-14-25)16-18-5-3-17(15-22)4-6-18/h3-6,19H,2,7-14,16H2,1H3,(H,23,27)
InChIKeyCWKMPSOECOVFJB-UHFFFAOYSA-N
XLogP2.01
TPSA88.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[(4-cyanobenzoyl)amino]piperidine-1-carboxylate
CID 17473701
ethyl 4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]piperidine-1-carboxylate
CID 55739746
ethyl 4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]piperazine-1-carboxylate
CID 108989873
ethyl 4-[[3-(4-cyanoanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate
CID 108950286
ethyl 4-[(1-benzylpiperidin-4-yl)carbamoylamino]piperidine-1-carboxylate
CID 55472237
ethyl 4-[[2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetyl]amino]piperidine-1-carboxylate
CID 8616599
ethyl 4-(4-cyanophenyl)piperidine-1-carboxylate
CID 67435574
ethyl 4-[4-(cyanomethyl)anilino]piperidine-1-carboxylate
CID 43786390
ethyl 4-(piperidine-1-carbonylamino)piperidine-1-carboxylate
CID 108987901
ethyl 4-[[N'-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111047265
4-cyano-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-1-carboxamide
CID 48957087
2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(4-methylcyclohexyl)acetamide
CID 29477275

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate (CID 55457022) is ethyl 4-[[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)CC1.
What is the InChIKey of ethyl 4-[[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is CWKMPSOECOVFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-2-29-21(28)26-9-7-19(8-10-26)23-20(27)25-13-11-24(12-14-25)16-18-5-3-17(15-22)4-6-18/h3-6,19H,2,7-14,16H2,1H3,(H,23,27).
What are the key properties of ethyl 4-[[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate?
ethyl 4-[[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 399.50 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 55457022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).